N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 655299
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1CN(c1cc(ncn1)C1CNCCC1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(c1ncnc(c1)C1CCCNC1)C
• InChI: InChI=1S/C20H24N6O/c1-14-5-3-6-15(9-14)20-24-19(27-25-20)12-26(2)18-10-17(22-13-23-18)16-7-4-8-21-11-16/h3,5-6,9-10,13,16,21H,4,7-8,11-12H2,1-2H3
• InChIKey: AEEOEBXGVCQFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40332994
• LogD (pH = 7.4): 1.4823143
• Log P: 3.7189589
• 摩尔折射率: 117.3415 cm^3
• 极化性: 40.02525 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.52
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5